3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole

C20H22ClN3OS — CID 126103907

IUPAC3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESCC(C)Cn1c(SCCOc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3OS/c1-15(2)14-24-19(16-8-10-17(21)11-9-16)22-23-20(24)26-13-12-25-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3
InChIKeyOFUCYZAZBIECBI-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.43
Rot. Bonds8

About 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole

3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (PubChem CID 126103907) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
PubChem CID126103907
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESCC(C)Cn1c(SCCOc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3OS/c1-15(2)14-24-19(16-8-10-17(21)11-9-16)22-23-20(24)26-13-12-25-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3
InChIKeyOFUCYZAZBIECBI-UHFFFAOYSA-N
XLogP5.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 126104250
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
3-[4-benzyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7988797
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
3-(furan-2-yl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776936

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (CID 126103907) is 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is CC(C)Cn1c(SCCOc2ccccc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is OFUCYZAZBIECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-15(2)14-24-19(16-8-10-17(21)11-9-16)22-23-20(24)26-13-12-25-18-6-4-3-5-7-18/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 387.94 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 126103907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).